CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190104_s0 (2532280)

Formula C₃₀H₃₃N₃O₃S

MW 515.67

InChIKey QTPHCPFENQUICS-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.79

logP 5.5754

PSA 87.18

MR 156.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.67904

PM7_Total_Energy_ev -5751.08533

PM7_Electronic_Energy_ev -59265.77343

PM7_Dipole_Debye 1.79484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.937

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 472.95

PM7_COSMO_Volue_cubic_ang 640.54

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 7.937

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 2.7146731961668547

OPENEYE_Name 3-[(2~{S})-3-(4-morpholinophenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4ccc(cc4)N5CCOCC5

Canonical_SMILES O=C(c1cccc(c1)[C@@H]1SCC(=O)N1c1ccc(cc1)N1CCOCC1)NCCCCc1ccccc1

InChI 1/C30H33N3O3S/c34-28-22-37-30(33(28)27-14-12-26(13-15-27)32-17-19-36-20-18-32)25-11-6-10-24(21-25)29(35)31-16-5-4-9-23-7-2-1-3-8-23/h1-3,6-8,10-15,21,30H,4-5,9,16-20,22H2,(H,31,35)/f/h31H

InChI_3D 1S/C30H33N3O3S/c34-28-22-37-30(33(28)27-14-12-26(13-15-27)32-17-19-36-20-18-32)25-11-6-10-24(21-25)29(35)31-16-5-4-9-23-7-2-1-3-8-23/h1-3,6-8,10-15,21,30H,4-5,9,16-20,22H2,(H,31,35)/t30-/m0/s1

AuxInfo 1/1/N:1,2,3,28,29,4,7,8,27,5,6,11,12,9,10,30,22,23,24,25,13,21,16,14,15,18,17,19,20,26,33,32,31,34,35,36,37/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;d9;s10;;s5d13;d6s13;d7s8;s9d10;s11d12;;s14;s19;;;s22;s23;s15;s16;s27;s28;s29;s17s19s26;s18s22s23;s20s30;d19;d20;s24s25;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:-1.9256,-15.4648,0;-2.7356,-14.8783,0;-1.0103,-15.0619,0;-2.592,-5.3257,0;-2.6935,-6.3205,0;-1.6737,-4.9167,0;-2.6292,-13.8788,0;-.9039,-14.0624,0;0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;-.9678,-6.5016,0;-1.8861,-6.9106,0;-.857,-5.5026,0;-1.7128,-13.4657,0;.8675,-3.5079,0;.8675,-1.4975,0;1.6783,-5.0956,0;-1.9919,-7.905,0;1.3679,-6.0462,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.0565,-5.0957,0;-1.607,-12.4713,0;-1.5012,-11.477,0;-1.3953,-10.4826,0;-1.2895,-9.4882,0;.8675,-4.5079,0;.8675,-.4975,0;-1.1837,-8.4938,0;2.6294,-4.7867,0;-2.906,-8.3105,0;.8675,1.5129,0;.3676,-6.0508,0;-1.9785,-15.962,0;-3.1923,-15.0817,0;-.6066,-15.357,0;-2.9969,-5.0324,0;-3.1502,-6.524,0;-1.623,-4.4193,0;-3.0342,-13.5855,0;-.4463,-13.861,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.5641,-6.7966,0;1.857,-6.1499,0;1.3169,-6.5436,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.1933,-4.6626,0;-2.1042,-12.4184,0;-1.1098,-12.5243,0;-1.9984,-11.424,0;-1.004,-11.5299,0;-1.8925,-10.4297,0;-.8981,-10.5355,0;-1.7867,-9.4353,0;-.7923,-9.5411,0;-.7266,-8.291,0;

Duplicates CHEMBL5190104_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190104_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190104_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190104_s0.sdf

Formula	C₃₀H₃₃N₃O₃S
MW	515.67
InChIKey	QTPHCPFENQUICS-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.79
logP	5.5754
PSA	87.18
MR	156.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.67904
PM7_Total_Energy_ev	-5751.08533
PM7_Electronic_Energy_ev	-59265.77343
PM7_Dipole_Debye	1.79484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.937
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	472.95
PM7_COSMO_Volue_cubic_ang	640.54
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	7.937
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	2.7146731961668547
OPENEYE_Name	3-[(2~{S})-3-(4-morpholinophenyl)-4-oxo-thiazolidin-2-yl]-~{N}-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCNC(=O)c2cccc(c2)C3N(C(=O)CS3)c4ccc(cc4)N5CCOCC5
Canonical_SMILES	O=C(c1cccc(c1)[C@@H]1SCC(=O)N1c1ccc(cc1)N1CCOCC1)NCCCCc1ccccc1
InChI	1/C30H33N3O3S/c34-28-22-37-30(33(28)27-14-12-26(13-15-27)32-17-19-36-20-18-32)25-11-6-10-24(21-25)29(35)31-16-5-4-9-23-7-2-1-3-8-23/h1-3,6-8,10-15,21,30H,4-5,9,16-20,22H2,(H,31,35)/f/h31H
InChI_3D	1S/C30H33N3O3S/c34-28-22-37-30(33(28)27-14-12-26(13-15-27)32-17-19-36-20-18-32)25-11-6-10-24(21-25)29(35)31-16-5-4-9-23-7-2-1-3-8-23/h1-3,6-8,10-15,21,30H,4-5,9,16-20,22H2,(H,31,35)/t30-/m0/s1
AuxInfo	1/1/N:1,2,3,28,29,4,7,8,27,5,6,11,12,9,10,30,22,23,24,25,13,21,16,14,15,18,17,19,20,26,33,32,31,34,35,36,37/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;d9;s10;;s5d13;d6s13;d7s8;s9d10;s11d12;;s14;s19;;;s22;s23;s15;s16;s27;s28;s29;s17s19s26;s18s22s23;s20s30;d19;d20;s24s25;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;/rC:-1.9256,-15.4648,0;-2.7356,-14.8783,0;-1.0103,-15.0619,0;-2.592,-5.3257,0;-2.6935,-6.3205,0;-1.6737,-4.9167,0;-2.6292,-13.8788,0;-.9039,-14.0624,0;0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;-.9678,-6.5016,0;-1.8861,-6.9106,0;-.857,-5.5026,0;-1.7128,-13.4657,0;.8675,-3.5079,0;.8675,-1.4975,0;1.6783,-5.0956,0;-1.9919,-7.905,0;1.3679,-6.0462,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.0565,-5.0957,0;-1.607,-12.4713,0;-1.5012,-11.477,0;-1.3953,-10.4826,0;-1.2895,-9.4882,0;.8675,-4.5079,0;.8675,-.4975,0;-1.1837,-8.4938,0;2.6294,-4.7867,0;-2.906,-8.3105,0;.8675,1.5129,0;.3676,-6.0508,0;-1.9785,-15.962,0;-3.1923,-15.0817,0;-.6066,-15.357,0;-2.9969,-5.0324,0;-3.1502,-6.524,0;-1.623,-4.4193,0;-3.0342,-13.5855,0;-.4463,-13.861,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.5641,-6.7966,0;1.857,-6.1499,0;1.3169,-6.5436,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.1933,-4.6626,0;-2.1042,-12.4184,0;-1.1098,-12.5243,0;-1.9984,-11.424,0;-1.004,-11.5299,0;-1.8925,-10.4297,0;-.8981,-10.5355,0;-1.7867,-9.4353,0;-.7923,-9.5411,0;-.7266,-8.291,0;
Duplicates	CHEMBL5190104_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190104_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190104_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190104_s0.sdf